Table 3

Conformational sampling and pharmacophore fingerprints

Data set

n_training^a

n_test^b

m_{pre-filtering}^c

m_{post-filtering}^d

m_significant^e

Δ^*f

I

17249

5399

1872521

243721

2979

1.77

II

35434

12333

1670985

155220

14002

5.40

III

32528

9942

1636254

145996

1542

1.80

IV

41960

10746

13687602

161018

3467

1.66

^a The number of conformers in the training set; ^b the number of conformers in the test set; ^c the number of pharmacophore bits in the fingerprint originally enumerated; ^d the number of pharmacophore bits in the fingerprint after filtering; ^e the number of bits in the optimal subset of the pharmacophore fingerprint; ^f the optimal threshold value to select truly significant pharmacophore bits.

Fu et al. BMC Bioinformatics 2012 13(Suppl 15):S3   doi:10.1186/1471-2105-13-S15-S3